6-methoxy-2-(4-nitrophenyl)-2H-chromene

• ChemBase ID: 173070
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1cc(cc2c1OC(C=C2)c1ccc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc2c(c1)C=CC(O2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO4/c1-20-14-7-9-16-12(10-14)4-8-15(21-16)11-2-5-13(6-3-11)17(18)19/h2-10,15H,1H3
• InChIKey: UTLKHYLCBXAVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(4-nitrophenyl)-2H-chromene
• IUPAC Traditional name: 6-methoxy-2-(4-nitrophenyl)-2H-chromene
• Synonyms: 6-Methoxy-2-(4-nitrophenyl)-2H-1-benzopyran

Database IDs

• CAS Number: 887406-88-4
• PubChem SID: 164228980
• PubChem CID: 3261317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7432706
• LogD (pH = 7.4): 3.7432706
• Log P: 3.7432706
• Molar Refractivity: 79.4651 cm^3
• Polarizability: 29.597733 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Crystals